Benzene - Methane complexMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26,stack,dispersion bonded Structure:
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C 1.3932178 0.0362913 -0.6332803 C 0.7280364 -1.1884015 -0.6333017 C -0.6651797 -1.2247077 -0.6332803 C -1.3932041 -0.0362972 -0.6333017 C -0.7280381 1.1884163 -0.6332803 C 0.6651677 1.2246987 -0.6333017 H 2.4742737 0.0644484 -0.6317240 H 1.2929588 -2.1105409 -0.6317401 H -1.1813229 -2.1750081 -0.6317240 H -2.4742614 -0.0644647 -0.6317401 H -1.2929508 2.1105596 -0.6317240 H 1.1813026 2.1750056 -0.6317401 C 0.0000000 0.0000000 3.0826195 H 0.5868776 0.8381742 3.4463772 H -1.0193189 0.0891638 3.4463772 H 0.0000000 0.0000000 1.9966697 H 0.4324413 -0.9273380 3.4463772 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -1.86 | |
| CCSD(T)/CBS | yes | -1.5 |